(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one

C10H18O2S — CID 131844963

IUPAC(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one
SMILESCC(C)[C@H]1S[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O2S/c1-6(2)7-8(11)12-9(13-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9+/m1/s1
InChIKeySRPULWXIDSQXLT-APPZFPTMSA-N
MW202.32 g/mol
LogP2.67
Rot. Bonds1

About (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one

(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one (PubChem CID 131844963) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one
PubChem CID131844963
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one
SMILESCC(C)[C@H]1S[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O2S/c1-6(2)7-8(11)12-9(13-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9+/m1/s1
InChIKeySRPULWXIDSQXLT-APPZFPTMSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one?
The IUPAC name of (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one (CID 131844963) is (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one?
The canonical SMILES for (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one is CC(C)[C@H]1S[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one?
The InChIKey is SRPULWXIDSQXLT-APPZFPTMSA-N. The full InChI is InChI=1S/C10H18O2S/c1-6(2)7-8(11)12-9(13-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one?
(2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one has a molecular weight of 202.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-4-propan-2-yl-1,3-oxathiolan-5-one is sourced from PubChem (CID 131844963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).